HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12132",
"results": [
{
"id": "mp-1094285",
"created_at": "2022-09-04T14:39:13.574596Z",
"structure_string": "Sr4 Mg2\n1.0\n2.053319 -10.025617 0.000000\n2.053319 10.025617 0.000000\n0.000000 0.000000 6.253262\nSr Mg\n4 2\ndirect\n0.083880 0.916120 0.250000 Sr\n0.789212 0.210788 0.250000 Sr\n0.210788 0.789212 0.750000 Sr\n0.916120 0.083880 0.750000 Sr\n0.439561 0.560439 0.250000 Mg\n0.560439 0.439561 0.750000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.5740429368288544,
"density_atomic": 0.0233048919690657,
"volume": 257.45667510341787,
"volume_molar": 25.840672284572836,
"formula_full": "Sr4 Mg2",
"formula_reduced": "Sr2Mg",
"formula_anonymous": "AB2",
"energy": -9.75875764,
"energy_per_atom": -1.6264596066666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.75875764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.749000Z",
"spacegroup": 63
},
{
"id": "mp-1219814",
"created_at": "2022-09-04T14:39:13.561402Z",
"structure_string": "Re12 Pb4 S24\n1.0\n4.826342 8.133545 0.000000\n-4.826342 8.133545 0.000000\n0.000000 0.214699 11.875866\nRe Pb S\n12 4 24\ndirect\n0.887331 0.521986 0.866682 Re\n0.477725 0.115795 0.630944 Re\n0.115795 0.477725 0.130944 Re\n0.521986 0.887331 0.366682 Re\n0.989977 0.698484 0.969480 Re\n0.301794 0.013541 0.527389 Re\n0.013541 0.301794 0.027389 Re\n0.698484 0.989977 0.469480 Re\n0.195041 0.400345 0.915566 Re\n0.601296 0.807128 0.580012 Re\n0.807128 0.601296 0.080012 Re\n0.400345 0.195041 0.415566 Re\n0.887539 0.354561 0.499635 Pb\n0.354561 0.887539 0.999635 Pb\n0.743828 0.230950 0.776008 Pb\n0.230950 0.743828 0.276008 Pb\n0.730321 0.424234 0.979363 S\n0.575131 0.272355 0.518045 S\n0.272355 0.575131 0.018045 S\n0.424234 0.730321 0.479363 S\n0.952015 0.988463 0.422232 S\n0.025706 0.040934 0.074635 S\n0.040934 0.025706 0.574635 S\n0.988463 0.952015 0.922232 S\n0.736060 0.543717 0.688983 S\n0.449843 0.262787 0.805844 S\n0.262787 0.449843 0.305844 S\n0.543717 0.736060 0.188983 S\n0.919451 0.755361 0.165168 S\n0.245073 0.084783 0.330883 S\n0.084783 0.245073 0.830883 S\n0.755361 0.919451 0.665168 S\n0.204694 0.299419 0.568148 S\n0.709120 0.794966 0.924148 S\n0.794966 0.709120 0.424148 S\n0.299419 0.204694 0.068148 S\n0.937469 0.391612 0.218910 S\n0.610465 0.062697 0.276925 S\n0.062697 0.610465 0.776925 S\n0.391612 0.937469 0.718910 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Re",
"Pb",
"S"
],
"chemical_system": "Pb-Re-S",
"density": 6.826168267006108,
"density_atomic": 0.0429009332699814,
"volume": 932.3806488841295,
"volume_molar": 14.03731877370091,
"formula_full": "Re12 Pb4 S24",
"formula_reduced": "Re3PbS6",
"formula_anonymous": "AB3C6",
"energy": -295.46968801,
"energy_per_atom": -7.3867422002500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.39768801,
"band_gap": 1.1789,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.517000Z",
"spacegroup": 9
},
{
"id": "mp-22685",
"created_at": "2022-09-04T14:39:13.569370Z",
"structure_string": "Tb1 In1 Cu2\n1.0\n0.000000 3.325290 3.325290\n3.325290 0.000000 3.325290\n3.325290 3.325290 0.000000\nTb In Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"In",
"Cu"
],
"chemical_system": "Cu-In-Tb",
"density": 9.05099944425119,
"density_atomic": 0.054392800126833805,
"volume": 73.53914471534377,
"volume_molar": 11.071577021145258,
"formula_full": "Tb1 In1 Cu2",
"formula_reduced": "TbInCu2",
"formula_anonymous": "ABC2",
"energy": -16.88466999,
"energy_per_atom": -4.2211674975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.88466999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.412000Z",
"spacegroup": 225
},
{
"id": "mp-1101394",
"created_at": "2022-09-04T14:39:13.578770Z",
"structure_string": "Sn2 Ge2 O6\n1.0\n6.554271 -2.669022 0.000000\n6.554271 2.669022 0.000000\n5.467396 0.000000 4.493298\nSn Ge O\n2 2 6\ndirect\n0.166720 0.166720 0.166720 Sn\n0.833280 0.833280 0.833280 Sn\n0.391922 0.391922 0.391922 Ge\n0.608078 0.608078 0.608078 Ge\n0.104806 0.440028 0.776698 O\n0.440028 0.776698 0.104806 O\n0.223302 0.895194 0.559972 O\n0.776698 0.104806 0.440028 O\n0.559972 0.223302 0.895194 O\n0.895194 0.559972 0.223302 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sn",
"density": 5.056354248358174,
"density_atomic": 0.06361041575946637,
"volume": 157.20695864987835,
"volume_molar": 9.467224334410671,
"formula_full": "Sn2 Ge2 O6",
"formula_reduced": "SnGeO3",
"formula_anonymous": "ABC3",
"energy": -64.98422442,
"energy_per_atom": -6.498422442000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.86222442,
"band_gap": 2.5994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.512000Z",
"spacegroup": 148
},
{
"id": "mp-1195276",
"created_at": "2022-09-04T14:39:13.579932Z",
"structure_string": "Li2 B2 H68 C24 N8\n1.0\n-5.388016 -9.332412 0.000000\n-5.388103 9.332462 0.000000\n0.000000 0.000000 -10.903881\nLi B H C N\n2 2 68 24 8\ndirect\n0.666637 0.333318 0.920640 Li\n0.333363 0.666682 0.420640 Li\n0.666642 0.333320 0.667297 B\n0.333358 0.666680 0.167297 B\n0.739731 0.493314 0.271069 H\n0.506678 0.246418 0.271071 H\n0.753577 0.260262 0.271068 H\n0.260269 0.506686 0.771069 H\n0.493322 0.753582 0.771071 H\n0.246423 0.739738 0.771068 H\n0.600893 0.481128 0.176751 H\n0.518861 0.119765 0.176755 H\n0.880227 0.399098 0.176751 H\n0.399107 0.518872 0.676751 H\n0.481139 0.880235 0.676755 H\n0.119773 0.600902 0.676751 H\n0.828260 0.700325 0.133292 H\n0.299662 0.127929 0.133288 H\n0.872066 0.171740 0.133292 H\n0.171740 0.299675 0.633292 H\n0.700338 0.872071 0.633288 H\n0.127934 0.828260 0.633292 H\n0.914991 0.601048 0.101054 H\n0.398944 0.313937 0.101055 H\n0.686057 0.085006 0.101056 H\n0.085009 0.398952 0.601054 H\n0.601056 0.686063 0.601055 H\n0.313943 0.914994 0.601056 H\n0.562961 0.555368 0.003690 H\n0.444634 0.007601 0.003690 H\n0.992394 0.437032 0.003690 H\n0.437039 0.444632 0.503690 H\n0.555366 0.992399 0.503690 H\n0.007606 0.562968 0.503690 H\n0.624759 0.601169 0.849747 H\n0.398832 0.023593 0.849746 H\n0.976404 0.375240 0.849745 H\n0.375241 0.398831 0.349747 H\n0.601168 0.976407 0.349746 H\n0.023596 0.624760 0.349745 H\n0.697584 0.734177 0.968743 H\n0.265825 0.963409 0.968744 H\n0.036588 0.302418 0.968742 H\n0.302416 0.265823 0.468743 H\n0.734175 0.036591 0.468744 H\n0.963412 0.697582 0.468742 H\n0.862694 0.653720 0.792971 H\n0.346278 0.208974 0.792970 H\n0.791023 0.137302 0.792973 H\n0.137306 0.346280 0.292971 H\n0.653722 0.791026 0.292970 H\n0.208977 0.862698 0.292973 H\n0.981738 0.656486 0.908585 H\n0.343509 0.325251 0.908584 H\n0.674746 0.018252 0.908584 H\n0.018262 0.343514 0.408585 H\n0.656491 0.674749 0.408584 H\n0.325254 0.981748 0.408584 H\n0.930048 0.790619 0.909438 H\n0.209376 0.139426 0.909438 H\n0.860577 0.069954 0.909438 H\n0.069951 0.209381 0.409438 H\n0.790624 0.860574 0.409438 H\n0.139423 0.930046 0.409438 H\n0.576742 0.212437 0.704536 H\n0.787541 0.364305 0.704491 H\n0.635671 0.423233 0.704525 H\n0.423258 0.787563 0.204536 H\n0.212459 0.635695 0.204491 H\n0.364329 0.576767 0.204525 H\n0.666607 0.333304 0.554415 H\n0.333393 0.666696 0.054415 H\n0.700577 0.476406 0.175484 C\n0.523584 0.224167 0.175483 C\n0.775826 0.299418 0.175480 C\n0.299423 0.523594 0.675484 C\n0.476416 0.775833 0.675483 C\n0.224174 0.700582 0.675480 C\n0.810876 0.596991 0.095578 C\n0.403003 0.213886 0.095579 C\n0.786105 0.189114 0.095581 C\n0.189124 0.403009 0.595578 C\n0.596997 0.786114 0.595579 C\n0.213895 0.810886 0.595581 C\n0.657407 0.619802 0.946240 C\n0.380199 0.037607 0.946243 C\n0.962388 0.342590 0.946243 C\n0.342593 0.380198 0.446240 C\n0.619801 0.962393 0.446243 C\n0.037612 0.657410 0.446243 C\n0.892737 0.676115 0.890053 C\n0.323884 0.216622 0.890057 C\n0.783375 0.107264 0.890057 C\n0.107263 0.323885 0.390053 C\n0.676116 0.783378 0.390057 C\n0.216625 0.892736 0.390057 C\n0.666660 0.333328 0.132127 N\n0.333340 0.666672 0.632127 N\n0.768926 0.581402 0.965875 N\n0.418594 0.187522 0.965877 N\n0.812470 0.231067 0.965873 N\n0.231074 0.418598 0.465875 N\n0.581406 0.812478 0.465877 N\n0.187530 0.768933 0.465873 N\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Li",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-Li-N",
"density": 0.7637413313607155,
"density_atomic": 0.0948407087185138,
"volume": 1096.5755254810556,
"volume_molar": 6.349742469632582,
"formula_full": "Li2 B2 H68 C24 N8",
"formula_reduced": "LiBH34(C3N)4",
"formula_anonymous": "ABC4D12E34",
"energy": -553.45521839,
"energy_per_atom": -5.3216847922115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.56721839,
"band_gap": 4.2338000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.699000Z",
"spacegroup": 173
},
{
"id": "mp-1246461",
"created_at": "2022-09-04T14:39:13.582401Z",
"structure_string": "Fe2 Co10 N8\n1.0\n6.838775 0.000000 0.000000\n0.000000 5.886793 0.000000\n0.000000 0.000000 4.527689\nFe Co N\n2 10 8\ndirect\n0.750000 0.250000 0.679253 Fe\n0.250000 0.750000 0.320747 Fe\n0.565193 0.524871 0.252531 Co\n0.934807 0.524871 0.252531 Co\n0.565193 0.975129 0.252531 Co\n0.934807 0.975129 0.252531 Co\n0.434807 0.475129 0.747469 Co\n0.065193 0.475129 0.747469 Co\n0.434807 0.024871 0.747469 Co\n0.065193 0.024871 0.747469 Co\n0.750000 0.750000 0.761082 Co\n0.250000 0.250000 0.238918 Co\n0.750000 0.026218 0.969260 N\n0.750000 0.473782 0.969260 N\n0.250000 0.973782 0.030740 N\n0.250000 0.526218 0.030740 N\n0.488420 0.750000 0.545460 N\n0.011580 0.750000 0.545460 N\n0.511580 0.250000 0.454540 N\n0.988420 0.250000 0.454540 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Fe",
"Co",
"N"
],
"chemical_system": "Co-Fe-N",
"density": 7.407067982985436,
"density_atomic": 0.10972265991233557,
"volume": 182.27775389312723,
"volume_molar": 5.488511456805251,
"formula_full": "Fe2 Co10 N8",
"formula_reduced": "FeCo5N4",
"formula_anonymous": "AB4C5",
"energy": -154.80100531,
"energy_per_atom": -7.7400502655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.91300531,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0342684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.079000Z",
"spacegroup": 59
},
{
"id": "mp-1203168",
"created_at": "2022-09-04T14:39:13.585345Z",
"structure_string": "Sn8 H48 C16 Cl8 O4\n1.0\n19.487951 0.000000 0.000000\n0.000000 7.485259 0.000000\n0.000000 3.193885 8.734066\nSn H C Cl O\n8 48 16 8 4\ndirect\n0.537273 0.521165 0.158690 Sn\n0.037273 0.478835 0.341310 Sn\n0.462727 0.478835 0.841310 Sn\n0.962727 0.521165 0.658690 Sn\n0.658269 0.584034 0.844792 Sn\n0.158269 0.415966 0.655208 Sn\n0.341731 0.415966 0.155208 Sn\n0.841731 0.584034 0.344792 Sn\n0.512917 0.165202 0.357535 H\n0.012917 0.834798 0.142465 H\n0.487083 0.834798 0.642465 H\n0.987083 0.165202 0.857535 H\n0.584893 0.267667 0.422206 H\n0.084893 0.732333 0.077794 H\n0.415107 0.732333 0.577794 H\n0.915107 0.267667 0.922206 H\n0.595781 0.174212 0.269769 H\n0.095781 0.825788 0.230231 H\n0.404219 0.825788 0.730231 H\n0.904219 0.174212 0.769769 H\n0.456765 0.791780 0.204535 H\n0.956765 0.208220 0.295465 H\n0.543235 0.208220 0.795465 H\n0.043235 0.791780 0.704535 H\n0.530247 0.900272 0.088244 H\n0.030247 0.099728 0.411756 H\n0.469753 0.099728 0.911756 H\n0.969753 0.900272 0.588244 H\n0.539120 0.789006 0.291689 H\n0.039120 0.210994 0.208311 H\n0.460880 0.210994 0.708311 H\n0.960880 0.789006 0.791689 H\n0.718209 0.258281 0.842496 H\n0.218209 0.741719 0.657504 H\n0.281791 0.741719 0.157504 H\n0.781791 0.258281 0.342496 H\n0.683699 0.227398 0.029340 H\n0.183699 0.772602 0.470660 H\n0.316301 0.772602 0.970660 H\n0.816301 0.227398 0.529340 H\n0.764040 0.348402 0.971608 H\n0.264040 0.651598 0.528392 H\n0.235960 0.651598 0.028392 H\n0.735960 0.348402 0.471608 H\n0.683653 0.923262 0.624137 H\n0.183653 0.076738 0.875863 H\n0.316347 0.076738 0.375863 H\n0.816347 0.923262 0.124137 H\n0.734724 0.903068 0.790444 H\n0.234724 0.096932 0.709556 H\n0.265276 0.096932 0.209556 H\n0.765276 0.903068 0.290444 H\n0.645155 0.958742 0.788688 H\n0.145155 0.041258 0.711312 H\n0.354845 0.041258 0.211312 H\n0.854845 0.958742 0.288688 H\n0.560308 0.246787 0.323200 C\n0.060308 0.753213 0.176800 C\n0.439692 0.753213 0.676800 C\n0.939692 0.246787 0.823200 C\n0.512192 0.784782 0.189279 C\n0.012192 0.215218 0.310721 C\n0.487808 0.215218 0.810721 C\n0.987808 0.784782 0.689279 C\n0.713452 0.320633 0.932852 C\n0.213452 0.679367 0.567148 C\n0.286548 0.679367 0.067148 C\n0.786548 0.320633 0.432852 C\n0.684004 0.880487 0.749320 C\n0.184004 0.119513 0.750680 C\n0.315996 0.119513 0.250680 C\n0.815996 0.880487 0.249320 C\n0.669864 0.619647 0.132782 Cl\n0.169864 0.380353 0.367218 Cl\n0.330136 0.380353 0.867218 Cl\n0.830136 0.619647 0.632782 Cl\n0.614017 0.554606 0.604412 Cl\n0.114017 0.445394 0.895588 Cl\n0.385983 0.445394 0.395588 Cl\n0.885983 0.554606 0.104412 Cl\n0.559118 0.540401 0.933647 O\n0.059118 0.459599 0.566353 O\n0.440882 0.459599 0.066353 O\n0.940882 0.540401 0.433647 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Sn",
"density": 2.0043552639893303,
"density_atomic": 0.06593102166067953,
"volume": 1274.0588251811755,
"volume_molar": 9.134001883049134,
"formula_full": "Sn8 H48 C16 Cl8 O4",
"formula_reduced": "Sn2H12C4Cl2O",
"formula_anonymous": "AB2C2D4E12",
"energy": -414.54471702,
"energy_per_atom": -4.935056155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.88471702,
"band_gap": 3.8473,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.737000Z",
"spacegroup": 14
},
{
"id": "mp-1105603",
"created_at": "2022-09-04T14:39:13.590660Z",
"structure_string": "Lu10 Ge6 C2\n1.0\n4.157186 -7.200457 0.000000\n4.157186 7.200457 0.000000\n0.000000 0.000000 6.300197\nLu Ge C\n10 6 2\ndirect\n0.666667 0.333333 0.500000 Lu\n0.333333 0.666667 0.500000 Lu\n0.333333 0.666667 0.000000 Lu\n0.666667 0.333333 0.000000 Lu\n0.779004 0.779004 0.250000 Lu\n0.220996 0.000000 0.250000 Lu\n0.000000 0.220996 0.250000 Lu\n0.220996 0.220996 0.750000 Lu\n0.779004 0.000000 0.750000 Lu\n0.000000 0.779004 0.750000 Lu\n0.406793 0.406793 0.250000 Ge\n0.593207 0.000000 0.250000 Ge\n0.000000 0.593207 0.250000 Ge\n0.593207 0.593207 0.750000 Ge\n0.406793 0.000000 0.750000 Ge\n0.000000 0.406793 0.750000 Ge\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Lu",
"Ge",
"C"
],
"chemical_system": "C-Ge-Lu",
"density": 9.7275984029753,
"density_atomic": 0.04772312371187982,
"volume": 377.1756456822046,
"volume_molar": 12.618915719678458,
"formula_full": "Lu10 Ge6 C2",
"formula_reduced": "Lu5Ge3C",
"formula_anonymous": "AB3C5",
"energy": -104.80149592,
"energy_per_atom": -5.822305328888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.80149592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.465000Z",
"spacegroup": 193
},
{
"id": "mp-773512",
"created_at": "2022-09-04T14:39:13.606433Z",
"structure_string": "Tm8 W4 O24\n1.0\n5.219305 0.000000 0.000000\n0.000000 9.047908 0.000000\n0.000000 0.000000 9.890004\nTm W O\n8 4 24\ndirect\n0.018806 0.397051 0.034576 Tm\n0.039166 0.280546 0.627898 Tm\n0.460834 0.719454 0.127898 Tm\n0.481194 0.602949 0.534576 Tm\n0.518806 0.102949 0.965424 Tm\n0.539166 0.219454 0.372102 Tm\n0.960834 0.780546 0.872102 Tm\n0.981194 0.897051 0.465424 Tm\n0.038905 0.005241 0.152651 W\n0.461095 0.994759 0.652651 W\n0.538905 0.494759 0.847349 W\n0.961095 0.505241 0.347349 W\n0.088989 0.658888 0.470188 O\n0.178239 0.546931 0.199107 O\n0.176214 0.860442 0.681430 O\n0.195162 0.857944 0.265559 O\n0.234615 0.384308 0.433013 O\n0.250571 0.089974 0.504412 O\n0.249429 0.910026 0.004412 O\n0.265385 0.615692 0.933013 O\n0.304838 0.142056 0.765559 O\n0.323786 0.139558 0.181430 O\n0.321761 0.453069 0.699107 O\n0.411011 0.341112 0.970188 O\n0.588989 0.841112 0.529812 O\n0.678239 0.953069 0.800893 O\n0.676214 0.639558 0.318570 O\n0.695162 0.642056 0.734441 O\n0.734615 0.115692 0.566987 O\n0.750571 0.410026 0.495588 O\n0.749429 0.589974 0.995588 O\n0.765385 0.884308 0.066987 O\n0.804838 0.357944 0.234441 O\n0.823786 0.360442 0.818570 O\n0.821761 0.046931 0.300893 O\n0.911011 0.158888 0.029812 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tm",
"W",
"O"
],
"chemical_system": "O-Tm-W",
"density": 8.784817816276293,
"density_atomic": 0.07708061677901193,
"volume": 467.0434864735325,
"volume_molar": 7.8127822682910235,
"formula_full": "Tm8 W4 O24",
"formula_reduced": "Tm2WO6",
"formula_anonymous": "AB2C6",
"energy": -326.33914987,
"energy_per_atom": -9.06497638527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.09914987,
"band_gap": 3.7669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.503000Z",
"spacegroup": 19
},
{
"id": "mp-567871",
"created_at": "2022-09-04T14:39:13.610089Z",
"structure_string": "Nb10 Si6\n1.0\n3.791669 -6.567364 0.000000\n3.791669 6.567364 0.000000\n0.000000 0.000000 5.306424\nNb Si\n10 6\ndirect\n0.749190 0.749190 0.250000 Nb\n0.000000 0.250810 0.250000 Nb\n0.749190 0.000000 0.750000 Nb\n0.333333 0.666667 0.000000 Nb\n0.250810 0.000000 0.250000 Nb\n0.666667 0.333333 0.000000 Nb\n0.000000 0.749190 0.750000 Nb\n0.333333 0.666667 0.500000 Nb\n0.250810 0.250810 0.750000 Nb\n0.666667 0.333333 0.500000 Nb\n0.607431 0.607431 0.750000 Si\n0.392569 0.000000 0.750000 Si\n0.607431 0.000000 0.250000 Si\n0.000000 0.392569 0.750000 Si\n0.392569 0.392569 0.250000 Si\n0.000000 0.607431 0.250000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nb",
"Si"
],
"chemical_system": "Nb-Si",
"density": 6.896528987792688,
"density_atomic": 0.060543361826540666,
"volume": 264.27339872273177,
"volume_molar": 9.946822538949345,
"formula_full": "Nb10 Si6",
"formula_reduced": "Nb5Si3",
"formula_anonymous": "A3B5",
"energy": -142.40745999,
"energy_per_atom": -8.900466249375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.83345999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.657000Z",
"spacegroup": 193
},
{
"id": "mp-675831",
"created_at": "2022-09-04T14:39:13.614609Z",
"structure_string": "Bi2 Pb3 F12\n1.0\n4.323931 0.000000 0.000000\n2.147002 3.765766 0.000000\n1.870010 0.785183 17.136525\nBi Pb F\n2 3 12\ndirect\n0.297222 0.099253 0.387661 Bi\n0.725777 0.660774 0.178423 Bi\n0.023518 0.042975 0.991191 Pb\n0.416362 0.471131 0.792341 Pb\n0.802861 0.843400 0.592390 Pb\n0.336122 0.453705 0.934360 F\n0.068268 0.123957 0.839703 F\n0.151063 0.137367 0.530565 F\n0.771886 0.813417 0.742644 F\n0.493476 0.496609 0.382642 F\n0.453089 0.474258 0.633535 F\n0.870455 0.092263 0.145372 F\n0.801186 0.829397 0.449228 F\n0.762245 0.878638 0.299926 F\n0.148145 0.247823 0.253385 F\n0.213089 0.465776 0.108054 F\n0.621237 0.769257 0.038582 F\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Bi",
"Pb",
"F"
],
"chemical_system": "Bi-F-Pb",
"density": 7.543215033806913,
"density_atomic": 0.060924795135151255,
"volume": 279.0325344925396,
"volume_molar": 9.884548231374286,
"formula_full": "Bi2 Pb3 F12",
"formula_reduced": "Bi2Pb3F12",
"formula_anonymous": "A2B3C12",
"energy": -87.40690458,
"energy_per_atom": -5.141582622352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.86290458,
"band_gap": 4.4481,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.75e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.316000Z",
"spacegroup": 1
},
{
"id": "mp-1183828",
"created_at": "2022-09-04T14:39:13.627404Z",
"structure_string": "Dy1 Er1 Cd2\n1.0\n0.000000 3.741970 3.741970\n3.741970 0.000000 3.741970\n3.741970 3.741970 0.000000\nDy Er Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Er\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Er",
"Cd"
],
"chemical_system": "Cd-Dy-Er",
"density": 8.787861106803215,
"density_atomic": 0.03817060922230439,
"volume": 104.79266853468673,
"volume_molar": 15.77690501329766,
"formula_full": "Dy1 Er1 Cd2",
"formula_reduced": "DyErCd2",
"formula_anonymous": "ABC2",
"energy": -12.26772399,
"energy_per_atom": -3.0669309975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.26772399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.053000Z",
"spacegroup": 225
}
]
}